# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f2_jz2
_database_code_depnum_ccdc_archive 'CCDC 1404032'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_audit_creation_date             2011-11-07
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Al (C4 H10 O4 P)3'
_chemical_formula_sum            'C12 H30 Al O12 P3'
_chemical_formula_weight         486.25
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_H-M   'P -3'
_symmetry_space_group_name_Hall  '-P 3'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x, -y, -z'
5 'y, -x+y, -z'
6 'x-y, x, -z'

_cell_length_a                   20.43184(12)
_cell_length_b                   20.43184(12)
_cell_length_c                   8.99609(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3252.36(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    42688
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.9117
_cell_measurement_theta_min      3.2230
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            101704
_diffrn_reflns_theta_full        32.99
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         3.23
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00   13.60   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  180.0000 186

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00  -56.40   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  158.0000  -64.0000 71

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00   -9.20   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  144.0000  254.0000 133

#__ type_ start__ end____ width___ exp.time_
  4 omega    2.00   54.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   45.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -92.00  -49.40   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  148.0000   89.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega  -82.00  -40.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  133.0000  182.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00   44.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   77.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega   -5.00   47.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -45.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   -8.00   94.60   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   45.0000  120.0000 171

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   90.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   45.0000  180.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega  -55.00   -1.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -45.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega  -54.00   48.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -45.0000   30.0000 170

#__ type_ start__ end____ width___ exp.time_
 13 omega   -7.00   95.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   45.0000    0.0000 170

#__ type_ start__ end____ width___ exp.time_
 14 omega   -5.00   32.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -45.0000  240.0000 63

#__ type_ start__ end____ width___ exp.time_
 15 omega  -52.00   51.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -77.0000  210.0000 173
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0357524000
_diffrn_orient_matrix_UB_12      0.0333712000
_diffrn_orient_matrix_UB_13      -0.0057045000
_diffrn_orient_matrix_UB_21      -0.0159489000
_diffrn_orient_matrix_UB_22      0.0215708000
_diffrn_orient_matrix_UB_23      0.0270460000
_diffrn_orient_matrix_UB_31      0.0086189000
_diffrn_orient_matrix_UB_32      -0.0053196000
_diffrn_orient_matrix_UB_33      0.0738211000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7212
_reflns_number_total             7909
#_reflns_odcompleteness_completeness 99.83
#_reflns_odcompleteness_iscentric  1
#_reflns_odcompleteness_theta      30.44
_reflns_threshold_expression     I>2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement. 
 The crystal was twinned by merohedry in the trigonal centrosymmetric space
 group P-3, with a twofold rotation about [001] or, correspondingly,
 the mirror perpendicular to [001] as twin law.
 The transformation matrix of indices of the twin 
 component for crystal was determined as:
     | 1   0   0|
     | 0   1   0|
     | 0   0  -1|
 which comply with condition: mirror twin plane (1 0 0).
 The refinement leads to a twin fraction equal to 0.1326(4).
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.036403(13) 0.122802(13) 0.25040(3) 0.00871(5) Uani 1 1 d D . .
Al1 Al 0.0000 0.0000 0.0000 0.00785(12) Uani 1 6 d S . .
Al2 Al 0.0000 0.0000 0.5000 0.00824(12) Uani 1 6 d S . .
O1 O 0.05050(4) 0.08728(4) 0.11820(7) 0.00998(12) Uani 1 1 d . A .
O2 O -0.00330(4) 0.07446(4) 0.38199(7) 0.01051(12) Uani 1 1 d . A .
O3 O 0.11734(4) 0.18998(4) 0.29335(8) 0.01431(14) Uani 1 1 d . A .
C1 C 0.12503(6) 0.23461(6) 0.42445(11) 0.01565(18) Uani 1 1 d . . .
H1A H 0.1016 0.2011 0.5113 0.019 Uiso 1 1 calc R A .
H1B H 0.0996 0.2644 0.4086 0.019 Uiso 1 1 calc R . .
C2 C 0.20811(7) 0.28647(7) 0.45157(14) 0.0236(2) Uani 1 1 d . A .
H2A H 0.2326 0.2563 0.4689 0.035 Uiso 1 1 calc R . .
H2B H 0.2150 0.3179 0.5389 0.035 Uiso 1 1 calc R . .
H2C H 0.2309 0.3189 0.3645 0.035 Uiso 1 1 calc R . .
O4 O -0.01314(5) 0.15985(5) 0.20790(9) 0.01295(17) Uani 0.955(2) 1 d PD A 1
C3 C 0.00461(6) 0.20403(6) 0.07200(12) 0.0143(2) Uani 0.955(2) 1 d PD A 1
H3A H 0.0042 0.1736 -0.0139 0.017 Uiso 0.955(2) 1 calc PR A 1
H3B H 0.0554 0.2495 0.0794 0.017 Uiso 0.955(2) 1 calc PR A 1
C4 C -0.05431(8) 0.22673(9) 0.05193(17) 0.0233(3) Uani 0.955(2) 1 d PD A 1
H4A H -0.1045 0.1814 0.0480 0.035 Uiso 0.955(2) 1 calc PR A 1
H4B H -0.0448 0.2551 -0.0410 0.035 Uiso 0.955(2) 1 calc PR A 1
H4C H -0.0521 0.2585 0.1356 0.035 Uiso 0.955(2) 1 calc PR A 1
O4B O 0.0114(10) 0.1816(8) 0.210(2) 0.013 Uiso 0.045(2) 1 d PD A 2
C3B C -0.0651(10) 0.1475(12) 0.155(2) 0.014 Uiso 0.045(2) 1 d PD A 2
H3BA H -0.1010 0.1312 0.2389 0.017 Uiso 0.045(2) 1 calc PR A 2
H3BB H -0.0770 0.1026 0.0937 0.017 Uiso 0.045(2) 1 calc PR A 2
C4B C -0.072(2) 0.2050(18) 0.062(4) 0.023 Uiso 0.045(2) 1 d PD A 2
H4BA H -0.0685 0.2455 0.1261 0.035 Uiso 0.045(2) 1 calc PR A 2
H4BB H -0.1214 0.1806 0.0113 0.035 Uiso 0.045(2) 1 calc PR A 2
H4BC H -0.0317 0.2264 -0.0123 0.035 Uiso 0.045(2) 1 calc PR A 2
P11 P 0.412033(13) 0.619379(13) 0.42627(3) 0.00808(5) Uani 1 1 d . . .
P12 P 0.286094(13) 0.540772(13) 0.92306(3) 0.00807(5) Uani 1 1 d . . .
Al11 Al 0.3333 0.6667 0.17438(5) 0.00835(9) Uani 1 3 d S . .
Al12 Al 0.3333 0.6667 0.67452(5) 0.00725(9) Uani 1 3 d S . .
O11 O 0.36464(4) 0.61163(4) 0.29329(7) 0.01060(12) Uani 1 1 d . . .
O14 O 0.49773(4) 0.65271(4) 0.38182(8) 0.01268(13) Uani 1 1 d . . .
O13 O 0.38922(4) 0.53619(4) 0.47176(8) 0.01209(13) Uani 1 1 d . . .
O12 O 0.40807(4) 0.66388(4) 0.55535(7) 0.00945(12) Uani 1 1 d . . .
O15 O 0.33067(4) 0.58912(4) 0.79379(7) 0.00936(12) Uani 1 1 d . . .
O18 O 0.31949(4) 0.48844(4) 0.96745(8) 0.01261(13) Uani 1 1 d . . .
O17 O 0.20282(4) 0.48095(4) 0.87783(8) 0.01192(13) Uani 1 1 d . . .
O16 O 0.27841(4) 0.58030(4) 1.05625(7) 0.01068(12) Uani 1 1 d . . .
C13 C 0.54137(6) 0.73009(6) 0.32836(11) 0.01464(18) Uani 1 1 d . . .
H13A H 0.5665 0.7650 0.4126 0.018 Uiso 1 1 calc R . .
H13B H 0.5078 0.7451 0.2782 0.018 Uiso 1 1 calc R . .
C14 C 0.59955(7) 0.73361(7) 0.22066(13) 0.0222(2) Uani 1 1 d . . .
H14A H 0.6305 0.7855 0.1842 0.033 Uiso 1 1 calc R . .
H14B H 0.5740 0.6997 0.1367 0.033 Uiso 1 1 calc R . .
H14C H 0.6320 0.7179 0.2711 0.033 Uiso 1 1 calc R . .
C11 C 0.42822(6) 0.52515(6) 0.59522(11) 0.01397(17) Uani 1 1 d . . .
H11A H 0.4279 0.5545 0.6826 0.017 Uiso 1 1 calc R . .
H11B H 0.4814 0.5426 0.5680 0.017 Uiso 1 1 calc R . .
C12 C 0.38795(7) 0.44212(6) 0.63165(13) 0.0199(2) Uani 1 1 d . . .
H12A H 0.4161 0.4326 0.7086 0.030 Uiso 1 1 calc R . .
H12B H 0.3845 0.4133 0.5421 0.030 Uiso 1 1 calc R . .
H12C H 0.3370 0.4265 0.6680 0.030 Uiso 1 1 calc R . .
C17 C 0.39693(6) 0.52248(6) 1.02038(11) 0.01443(18) Uani 1 1 d . . .
H17A H 0.4088 0.5661 1.0857 0.017 Uiso 1 1 calc R . .
H17B H 0.4324 0.5407 0.9353 0.017 Uiso 1 1 calc R . .
C18 C 0.40478(7) 0.46339(7) 1.10538(15) 0.0271(3) Uani 1 1 d . . .
H18A H 0.4569 0.4849 1.1406 0.041 Uiso 1 1 calc R . .
H18B H 0.3922 0.4202 1.0403 0.041 Uiso 1 1 calc R . .
H18C H 0.3703 0.4466 1.1906 0.041 Uiso 1 1 calc R . .
C15 C 0.19035(6) 0.43236(6) 0.75105(12) 0.01518(17) Uani 1 1 d . . .
H15A H 0.2126 0.3998 0.7698 0.018 Uiso 1 1 calc R . .
H15B H 0.2146 0.4633 0.6615 0.018 Uiso 1 1 calc R . .
C16 C 0.10667(7) 0.38448(7) 0.72728(15) 0.0273(3) Uani 1 1 d . . .
H16A H 0.0855 0.4170 0.7041 0.041 Uiso 1 1 calc R . .
H16B H 0.0830 0.3555 0.8177 0.041 Uiso 1 1 calc R . .
H16C H 0.0969 0.3496 0.6444 0.041 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4943(7) . ?
P1 O2 1.4946(7) . ?
P1 O3 1.5805(8) . ?
P1 O4 1.5844(8) . ?
P1 O4B 1.566(9) . ?
Al1 O1 1.8803(7) 4 ?
Al1 O1 1.8803(7) 6 ?
Al1 O1 1.8803(7) 2 ?
Al1 O1 1.8803(7) . ?
Al1 O1 1.8803(7) 5 ?
Al1 O1 1.8803(7) 3 ?
Al2 O2 1.8838(7) 5_556 ?
Al2 O2 1.8838(7) 2 ?
Al2 O2 1.8839(7) 4_556 ?
Al2 O2 1.8837(7) 3 ?
Al2 O2 1.8838(7) 6_556 ?
Al2 O2 1.8838(7) . ?
O3 C1 1.4504(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5050(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O4 C3 1.4537(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5020(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O4B C3B 1.443(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.508(10) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
P11 O11 1.4968(7) . ?
P11 O14 1.5802(7) . ?
P11 O13 1.5753(7) . ?
P11 O12 1.5018(7) . ?
P12 O15 1.5027(7) . ?
P12 O18 1.5804(7) . ?
P12 O17 1.5732(7) . ?
P12 O16 1.4964(7) . ?
Al11 O11 1.8809(7) 2_665 ?
Al11 O11 1.8809(7) 3_565 ?
Al11 O11 1.8809(7) . ?
Al11 O16 1.8768(7) 3_564 ?
Al11 O16 1.8768(7) 1_554 ?
Al11 O16 1.8768(7) 2_664 ?
Al12 O12 1.8897(7) . ?
Al12 O12 1.8898(7) 3_565 ?
Al12 O12 1.8896(7) 2_665 ?
Al12 O15 1.8916(7) . ?
Al12 O15 1.8916(7) 2_665 ?
Al12 O15 1.8915(7) 3_565 ?
O14 C13 1.4548(12) . ?
O13 C11 1.4489(12) . ?
O18 C17 1.4538(12) . ?
O17 C15 1.4485(12) . ?
O16 Al11 1.8768(7) 1_556 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5072(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5054(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5040(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5011(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

O1 P1 O2 118.83(4) . . ?
O1 P1 O3 104.14(4) . . ?
O1 P1 O4 111.37(4) . . ?
O1 P1 O4B 113.7(8) . . ?
O2 P1 O3 111.51(4) . . ?
O2 P1 O4 103.98(4) . . ?
O2 P1 O4B 114.5(8) . . ?
O3 P1 O4 106.56(5) . . ?
O4B P1 O3 89.5(6) . . ?
O1 Al1 O1 91.16(3) . 2 ?
O1 Al1 O1 91.16(3) 4 6 ?
O1 Al1 O1 180.00(3) 3 6 ?
O1 Al1 O1 180.0 5 2 ?
O1 Al1 O1 88.84(3) 6 2 ?
O1 Al1 O1 88.84(3) 4 2 ?
O1 Al1 O1 91.16(3) 3 2 ?
O1 Al1 O1 91.16(3) 5 6 ?
O1 Al1 O1 88.84(3) 5 3 ?
O1 Al1 O1 91.16(3) . 3 ?
O1 Al1 O1 88.84(3) . 5 ?
O1 Al1 O1 180.00(3) . 4 ?
O1 Al1 O1 88.84(3) . 6 ?
O1 Al1 O1 88.84(3) 3 4 ?
O1 Al1 O1 91.16(3) 5 4 ?
O2 Al2 O2 88.65(3) 3 4_556 ?
O2 Al2 O2 180.0 5_556 2 ?
O2 Al2 O2 91.35(3) . 2 ?
O2 Al2 O2 91.35(3) 6_556 4_556 ?
O2 Al2 O2 88.65(3) 2 4_556 ?
O2 Al2 O2 91.35(3) 5_556 4_556 ?
O2 Al2 O2 180.0 . 4_556 ?
O2 Al2 O2 88.64(3) 6_556 2 ?
O2 Al2 O2 88.65(3) 6_556 . ?
O2 Al2 O2 91.35(3) 3 . ?
O2 Al2 O2 180.0 3 6_556 ?
O2 Al2 O2 88.65(3) 3 5_556 ?
O2 Al2 O2 91.36(3) 3 2 ?
O2 Al2 O2 88.65(3) . 5_556 ?
O2 Al2 O2 91.35(3) 6_556 5_556 ?
P1 O1 Al1 139.74(4) . . ?
P1 O2 Al2 138.88(5) . . ?
C1 O3 P1 118.83(6) . . ?
O3 C1 H1A 110.2 . . ?
O3 C1 H1B 110.2 . . ?
O3 C1 C2 107.70(9) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O4 P1 118.61(7) . . ?
O4 C3 H3A 110.2 . . ?
O4 C3 H3B 110.2 . . ?
O4 C3 C4 107.64(9) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C3B O4B P1 113.6(13) . . ?
O4B C3B H3BA 110.0 . . ?
O4B C3B H3BB 110.0 . . ?
O4B C3B C4B 109(2) . . ?
H3BA C3B H3BB 108.4 . . ?
C4B C3B H3BA 110.0 . . ?
C4B C3B H3BB 110.0 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
O11 P11 O14 111.23(4) . . ?
O11 P11 O13 105.47(4) . . ?
O11 P11 O12 117.01(4) . . ?
O13 P11 O14 101.36(4) . . ?
O12 P11 O14 108.56(4) . . ?
O12 P11 O13 112.09(4) . . ?
O15 P12 O18 108.40(4) . . ?
O15 P12 O17 112.04(4) . . ?
O17 P12 O18 101.82(4) . . ?
O16 P12 O15 117.22(4) . . ?
O16 P12 O18 111.10(4) . . ?
O16 P12 O17 105.18(4) . . ?
O11 Al11 O11 90.84(3) 2_665 3_565 ?
O11 Al11 O11 90.85(3) 2_665 . ?
O11 Al11 O11 90.85(3) 3_565 . ?
O16 Al11 O11 179.80(4) 3_564 . ?
O16 Al11 O11 179.80(4) 2_664 3_565 ?
O16 Al11 O11 89.09(3) 2_664 . ?
O16 Al11 O11 88.97(3) 1_554 . ?
O16 Al11 O11 89.09(3) 1_554 3_565 ?
O16 Al11 O11 179.81(4) 1_554 2_665 ?
O16 Al11 O11 89.09(3) 3_564 2_665 ?
O16 Al11 O11 88.97(3) 3_564 3_565 ?
O16 Al11 O11 88.97(3) 2_664 2_665 ?
O16 Al11 O16 91.09(3) 3_564 1_554 ?
O16 Al11 O16 91.09(3) 3_564 2_664 ?
O16 Al11 O16 91.09(3) 1_554 2_664 ?
O12 Al12 O12 90.99(3) 3_565 . ?
O12 Al12 O12 90.99(3) 2_665 . ?
O12 Al12 O12 90.99(3) 2_665 3_565 ?
O12 Al12 O15 89.05(3) . 2_665 ?
O12 Al12 O15 179.94(3) 2_665 . ?
O12 Al12 O15 88.96(3) . . ?
O12 Al12 O15 89.05(3) 3_565 . ?
O12 Al12 O15 179.94(3) 3_565 2_665 ?
O12 Al12 O15 88.96(3) 3_565 3_565 ?
O12 Al12 O15 89.06(3) 2_665 3_565 ?
O12 Al12 O15 88.97(3) 2_665 2_665 ?
O12 Al12 O15 179.93(4) . 3_565 ?
O15 Al12 O15 90.99(3) 2_665 . ?
O15 Al12 O15 90.99(3) 3_565 . ?
O15 Al12 O15 91.00(3) 3_565 2_665 ?
P11 O11 Al11 141.88(5) . . ?
C13 O14 P11 119.79(6) . . ?
C11 O13 P11 118.56(6) . . ?
P11 O12 Al12 138.24(4) . . ?
P12 O15 Al12 138.06(4) . . ?
C17 O18 P12 119.59(6) . . ?
C15 O17 P12 119.17(6) . . ?
P12 O16 Al11 141.82(5) . 1_556 ?
O14 C13 H13A 110.2 . . ?
O14 C13 H13B 110.2 . . ?
O14 C13 C14 107.73(9) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O13 C11 H11A 110.1 . . ?
O13 C11 H11B 110.1 . . ?
O13 C11 C12 108.00(8) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O18 C17 H17A 110.1 . . ?
O18 C17 H17B 110.1 . . ?
O18 C17 C18 108.05(9) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O17 C15 H15A 110.1 . . ?
O17 C15 H15B 110.1 . . ?
O17 C15 C16 108.15(9) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag





P1 O3 C1 C2 172.01(7) . . . . ?
P1 O4 C3 C4 175.28(9) . . . . ?
P1 O4B C3B C4B -157(2) . . . . ?
O1 P1 O2 Al2 45.99(8) . . . . ?
O1 P1 O3 C1 -176.60(7) . . . . ?
O1 P1 O4 C3 -43.70(9) . . . . ?
O1 P1 O4B C3B 73.2(17) . . . . ?
O1 Al1 O1 P1 178.71(7) 5 . . . ?
O1 Al1 O1 P1 -1.29(7) 2 . . . ?
O1 Al1 O1 P1 -92.48(5) 3 . . . ?
O1 Al1 O1 P1 87.52(5) 6 . . . ?
O2 P1 O1 Al1 44.21(8) . . . . ?
O2 P1 O3 C1 -47.27(8) . . . . ?
O2 P1 O4 C3 -172.82(8) . . . . ?
O2 P1 O4B C3B -68.0(17) . . . . ?
O2 Al2 O2 P1 -1.74(7) 3 . . . ?
O2 Al2 O2 P1 178.27(7) 6_556 . . . ?
O2 Al2 O2 P1 -93.12(5) 2 . . . ?
O2 Al2 O2 P1 86.88(5) 5_556 . . . ?
O3 P1 O1 Al1 168.98(6) . . . . ?
O3 P1 O2 Al2 -75.12(7) . . . . ?
O3 P1 O4 C3 69.26(9) . . . . ?
O3 P1 O4B C3B 178.5(16) . . . . ?
O4 P1 O1 Al1 -76.55(8) . . . . ?
O4 P1 O2 Al2 170.43(7) . . . . ?
O4 P1 O3 C1 65.57(8) . . . . ?
O4 P1 O4B C3B -12.8(17) . . . . ?
O4B P1 O1 Al1 -95.2(7) . . . . ?
O4B P1 O2 Al2 -174.9(7) . . . . ?
O4B P1 O3 C1 69.0(8) . . . . ?
O4B P1 O4 C3 58(3) . . . . ?
P11 O14 C13 C14 -149.13(7) . . . . ?
P11 O13 C11 C12 170.89(7) . . . . ?
P12 O18 C17 C18 159.42(8) . . . . ?
P12 O17 C15 C16 -176.67(8) . . . . ?
O11 P11 O14 C13 66.95(8) . . . . ?
O11 P11 O13 C11 177.58(7) . . . . ?
O11 P11 O12 Al12 51.20(8) . . . . ?
O11 Al11 O11 P11 -0.72(8) 2_665 . . . ?
O11 Al11 O11 P11 -91.58(5) 3_565 . . . ?
O14 P11 O11 Al11 -84.85(8) . . . . ?
O14 P11 O13 C11 61.55(7) . . . . ?
O14 P11 O12 Al12 178.07(6) . . . . ?
O13 P11 O11 Al11 166.08(7) . . . . ?
O13 P11 O14 C13 178.66(7) . . . . ?
O13 P11 O12 Al12 -70.80(7) . . . . ?
O12 P11 O11 Al11 40.70(9) . . . . ?
O12 P11 O14 C13 -63.17(8) . . . . ?
O12 P11 O13 C11 -54.05(8) . . . . ?
O12 Al12 O12 P11 -4.84(7) 3_565 . . . ?
O12 Al12 O12 P11 -95.85(4) 2_665 . . . ?
O12 Al12 O15 P12 -175.21(7) . . . . ?
O12 Al12 O15 P12 -84.20(7) 3_565 . . . ?
O15 P12 O18 C17 63.06(8) . . . . ?
O15 P12 O17 C15 51.80(8) . . . . ?
O15 P12 O16 Al11 -40.09(9) . . . 1_556 ?
O15 Al12 O12 P11 175.20(7) 2_665 . . . ?
O15 Al12 O12 P11 84.19(7) . . . . ?
O15 Al12 O15 P12 4.74(7) 3_565 . . . ?
O15 Al12 O15 P12 95.76(4) 2_665 . . . ?
O18 P12 O15 Al12 -178.06(6) . . . . ?
O18 P12 O17 C15 -63.83(8) . . . . ?
O18 P12 O16 Al11 85.29(8) . . . 1_556 ?
O17 P12 O15 Al12 70.38(7) . . . . ?
O17 P12 O18 C17 -178.68(7) . . . . ?
O17 P12 O16 Al11 -165.31(7) . . . 1_556 ?
O16 P12 O15 Al12 -51.35(8) . . . . ?
O16 P12 O18 C17 -67.11(8) . . . . ?
O16 P12 O17 C15 -179.80(7) . . . . ?
O16 Al11 O11 P11 179.35(7) 1_554 . . . ?
O16 Al11 O11 P11 88.24(8) 2_664 . . . ?
# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 

_shelx_title                     ' flor2_jz2 in P-3'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            283.09
_shelx_F_squared_multiplier      1.000

_reflns_d_resolution_high        0.6527
